data_global
_chemical_name_mineral 'Cristobalite'
loop_
_publ_author_name
'Peacor D R'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 138 
_journal_year 1973
_journal_page_first 274
_journal_page_last 298
_publ_section_title
;
 High-temperature single-crystal study of the cristobalite inversion
 Note: Cell has been corrected
 Sample: T = 179 C
;
_database_code_amcsd 0010751
_chemical_compound_source 'Ellora Caves, Hyderabad State, India'
_chemical_formula_sum 'Si O2'
_cell_length_a 4.993
_cell_length_b 4.993
_cell_length_c 7.005
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 174.635
_exptl_crystal_density_diffrn      2.285
_symmetry_space_group_name_H-M 'P 41 21 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '1/2-y,1/2+x,1/4+z'
  '1/2-x,1/2+y,1/4-z'
  '-x,-y,1/2+z'
  '-y,-x,1/2-z'
  '1/2+y,1/2-x,3/4+z'
  '1/2+x,1/2-y,3/4-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si   0.29665   0.29665   0.00000
O   0.24060   0.09660   0.17468
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si 0.01483 0.01483 0.01506 0.00030 0.00229 -0.00229
O 0.05084 0.01783 0.02725 -0.00141 0.01002 0.00402